------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003550153266044 # Functions: 7 PQN / Exponent / Coefficient 1 0.368323009122E+01 0.440272184269E+00 1 0.392879001556E+00 0.268908804437E+00 1 0.223072073510E+03 0.709153888305E-01 1 0.300444750281E+02 0.201458389079E+00 1 0.244992055174E+04 0.144064015393E-01 1 0.862622520163E+04 0.379060852072E-02 1 0.482450288799E+05 0.248221555708E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MERCURI 1S Z=80 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.97992935E+05 0.14778774E+05 0.33638651E+04 0.91146923E+03 0.16284973E-01 0.11462414E+00 0.42661116E+00 0.57201003E+00 Function: 2 1 2 3 0.13539216E+04 0.15829053E+03 0.70799701E+02 -0.11688677E+00 0.67263702E+00 0.39892151E+00 Function: 3 1 2 0.13954623E+03 0.23996008E+02 0.29803324E+00 -0.11483262E+01 Function: 4 1 2 0.29717845E+02 0.51927457E+01 -0.33085070E+00 0.11629947E+01 Function: 5 1 2 0.63167567E+01 0.93969298E+00 -0.32103121E+00 0.11400536E+01 Function: 6 1 2 0.97822289E-01 0.35989520E-01 0.65303642E+00 0.38788357E+00 >>>Symmetry p Function: 7 1 2 3 4 0.48539575E+04 0.11498273E+04 0.36532197E+03 0.13020968E+03 0.22865738E-01 0.15730759E+00 0.48351746E+00 0.49011217E+00 Function: 8 1 2 0.57156403E+02 0.23624600E+02 0.49003947E+00 0.56682024E+00 Function: 9 1 2 0.10770424E+02 0.45547086E+01 0.55012384E+00 0.50421217E+00 Function: 10 1 2 0.17083998E+01 0.63833180E+00 0.60644722E+00 0.46203014E+00 >>>Symmetry d Function: 11 1 2 3 4 0.68818701E+03 0.20454813E+03 0.75382525E+02 0.28965213E+02 0.32328090E-01 0.19984921E+00 0.51866769E+00 0.43713798E+00 Function: 12 1 2 0.16717207E+02 0.57633030E+01 0.47946298E+00 0.62853038E+00 Function: 13 1 2 3 0.25315132E+01 0.89419941E+00 0.28673439E+00 0.29428370E+00 0.58521626E+00 0.31904106E+00 >>>Symmetry f Function: 14 1 2 3 0.54374061E+02 0.16372845E+02 0.50134790E+01 0.17091967E+00 0.53305235E+00 0.55481860E+00 ** HF RESULTS ** Electronic Energy : -0.183927938952545440D+05 Total Potential Energy: -0.367879811215868480D+05 Kinetic Energy : 0.183951872263323040D+05 One Electron Potential: 0.547802910736552560D+03 Virial : -0.199986989362770200D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.27750868E+04 -0.47046021E+03 -0.11291052E+03 -0.25401419E+02 -0.41321516E+0 LCAO coefficients -0.98635932E+00 0.36171851E+00 -0.17461602E+00 -0.87288065E-01 0.38261007E-0 -0.42615039E-01 -0.10452099E+01 0.61123833E+00 0.33007288E+00 -0.14042375E+0 -0.14313422E-01 0.13806107E-01 0.11096258E+01 0.79534724E+00 -0.38899631E+0 -0.53687945E-02 0.11347047E-02 -0.79514222E-01 0.11571964E+01 -0.70961942E+0 0.18516131E-02 -0.28712693E-03 0.12703955E-01 0.54665413E-01 0.11262570E+0 -0.37891704E-03 0.54785257E-04 -0.23180544E-02 -0.58396086E-02 0.38845733E-0 >>>Symmetry p Orbital Energies -0.45210880E+03 -0.10416149E+03 -0.21536518E+02 -0.28117703E+01 LCAO coefficients -0.97532643E+00 -0.55705245E+00 -0.28389752E+00 0.11396462E+00 -0.53212878E-01 0.10967873E+01 0.85265501E+00 -0.37469665E+00 0.10474097E-01 0.49298435E-01 -0.12251719E+01 0.77349461E+00 -0.26859548E-02 -0.60632733E-02 -0.23667940E-01 -0.11745041E+01 >>>Symmetry d Orbital Energies -0.88049972E+02 -0.14418580E+02 -0.69328132E+00 LCAO coefficients -0.98080649E+00 0.50256351E+00 0.15503276E+00 -0.43554131E-01 -0.10866768E+01 -0.41885227E+00 0.40057975E-02 -0.48280186E-01 0.10534729E+01 >>>Symmetry f Orbital Energies -0.46221896E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.285857248E-01-0.238640411E-01 0.399381893E-01-0.130094489E-01 0.492617285E-01 0.507351709E-01-0.550889030E-02 0.218407996E-01 0.563152178E-01 0.468123701E-01 0.198676994E-02-0.743114833E-02-0.221475083E-01-0.409105600E-01 0.388169227E-01 -0.435580562E-03 0.126403575E-02 0.533445076E-02 0.669286468E-02-0.268923030E-01 0.300890039E-01 0.101636611E+00-0.126575535E+00 0.155489403E+00 0.597445191E-01 -0.192144331E+00 0.157641001E+00-0.181703101E-01 0.620092464E-01-0.131970353E+00 0.103504805E+00 0.154823326E+00-0.142085439E+00 0.169775079E+00 0.337825119E-01 -0.972397604E-01 0.139019033E+00 0.175000000E+00